tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C27H40FN3O3 — CID 130200550

IUPACtert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC(=O)OC(C)(C)C)C(=O)N2CC1CCC1
InChIInChI=1S/C27H40FN3O3/c1-25(2,3)34-23(32)18-30-19-26(31(24(30)33)17-20-8-6-9-20)12-14-27(15-13-26,29(4)5)21-10-7-11-22(28)16-21/h7,10-11,16,20H,6,8-9,12-15,17-19H2,1-5H3
InChIKeyBEYNVMDULYLUJW-UHFFFAOYSA-N
MW473.63 g/mol
LogP4.77
Rot. Bonds6

About tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 130200550) has the molecular formula C27H40FN3O3 and a molecular weight of 473.63 g/mol. Its IUPAC name is tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID130200550
Molecular FormulaC27H40FN3O3
Molecular Weight473.63 g/mol
Exact Mass473.31
IUPAC Nametert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC(=O)OC(C)(C)C)C(=O)N2CC1CCC1
InChIInChI=1S/C27H40FN3O3/c1-25(2,3)34-23(32)18-30-19-26(31(24(30)33)17-20-8-6-9-20)12-14-27(15-13-26,29(4)5)21-10-7-11-22(28)16-21/h7,10-11,16,20H,6,8-9,12-15,17-19H2,1-5H3
InChIKeyBEYNVMDULYLUJW-UHFFFAOYSA-N
XLogP4.77
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 130200550) is tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC(=O)OC(C)(C)C)C(=O)N2CC1CCC1.
What is the InChIKey of tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is BEYNVMDULYLUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN3O3/c1-25(2,3)34-23(32)18-30-19-26(31(24(30)33)17-20-8-6-9-20)12-14-27(15-13-26,29(4)5)21-10-7-11-22(28)16-21/h7,10-11,16,20H,6,8-9,12-15,17-19H2,1-5H3.
What are the key properties of tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 473.63 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 130200550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).